dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate

C34H38F2N2O4 — CID 21058664

IUPACdimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(N(c2ccccc2F)C2CCCCC2)c(C(=O)OC)cc1N(c1ccccc1F)C1CCCCC1
InChIInChI=1S/C34H38F2N2O4/c1-41-33(39)25-21-32(38(24-15-7-4-8-16-24)30-20-12-10-18-28(30)36)26(34(40)42-2)22-31(25)37(23-13-5-3-6-14-23)29-19-11-9-17-27(29)35/h9-12,17-24H,3-8,13-16H2,1-2H3
InChIKeyZOKXQSVRIMVGBA-UHFFFAOYSA-N
MW576.68 g/mol
LogP8.48
Rot. Bonds8

About dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate

dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate (PubChem CID 21058664) has the molecular formula C34H38F2N2O4 and a molecular weight of 576.68 g/mol. Its IUPAC name is dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate
PubChem CID21058664
Molecular FormulaC34H38F2N2O4
Molecular Weight576.68 g/mol
Exact Mass576.28
IUPAC Namedimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(N(c2ccccc2F)C2CCCCC2)c(C(=O)OC)cc1N(c1ccccc1F)C1CCCCC1
InChIInChI=1S/C34H38F2N2O4/c1-41-33(39)25-21-32(38(24-15-7-4-8-16-24)30-20-12-10-18-28(30)36)26(34(40)42-2)22-31(25)37(23-13-5-3-6-14-23)29-19-11-9-17-27(29)35/h9-12,17-24H,3-8,13-16H2,1-2H3
InChIKeyZOKXQSVRIMVGBA-UHFFFAOYSA-N
XLogP8.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-cyclohexyloxybenzoate
CID 11345342
methyl 2-[cyclohexylsulfonyl(methyl)amino]benzoate
CID 61060789
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
methyl 2-[(4-hydroxycyclohexyl)-methylamino]benzoate
CID 117029658
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 40706173
3-cyclohexyl-1-(2-fluorophenyl)-1-methylurea;hydrochloride
CID 174490608
methyl N-amino-N-(2-fluorophenyl)carbamate
CID 45119245
dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
CID 18332104
dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
CID 102133313
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 23931327
methyl 2-[3-cyclopentylpropanoyl(methyl)amino]benzoate
CID 43409536
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate (CID 21058664) is dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate is COC(=O)c1cc(N(c2ccccc2F)C2CCCCC2)c(C(=O)OC)cc1N(c1ccccc1F)C1CCCCC1.
What is the InChIKey of dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate?
The InChIKey is ZOKXQSVRIMVGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N2O4/c1-41-33(39)25-21-32(38(24-15-7-4-8-16-24)30-20-12-10-18-28(30)36)26(34(40)42-2)22-31(25)37(23-13-5-3-6-14-23)29-19-11-9-17-27(29)35/h9-12,17-24H,3-8,13-16H2,1-2H3.
What are the key properties of dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate?
dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate has a molecular weight of 576.68 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis(N-cyclohexyl-2-fluoroanilino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 21058664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).